Structural, Electronic and Optical Properties of ScxAl1-xN alloys within DFT Calculations

Structural, electronic and optical properties of Sc-based aluminum-nitride alloy have been carried out with first-principles methods using both local density approximation (LDA) and Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. This latter provides a more accurate description of the lattice parameters, enthalpy of formation, electronic and optical properties of our alloy than standard DFT. We found the transition from wurtzite to rocksalt structures at 61% of Sc concentration. By increasing the scandium concentration, the lattice parameters and the band gap decrease. The HSE band gap is in good agreement with available experimental data. The existence of the strong hybridization between Sc 3d and N 2p indicates the transport of electrons from Sc to N atoms. Besides, it is shown that the insertion of the Sc atom leads to the redshift of the optical absorption edge. The optical absorption of ScxAl1-xN is found to decrease with increasing Sc concentrations in the low energy range. Because of this, ScxAl1-xN have a great potential for applications in photovoltaics and photocatalysis.

Impact of Surface Passivation on the Electronic Structure and Optical Properties of the Si1-xGex Nanowires

The electronic structures and optical properties of the [llO]-oriented Sil-xGex nanowires （NWs） passivated with different functional groups （-H, -F and-OH） are investigated by using first-principles calculations. The results show that surface passivation influences the characteristics of electronic band structures significantly： the band gap widths and types （direct or indirect） of the Si1-xGe, NWs with different terminators show complex and robust variations, and the effective masses of the electrons in the NWs can be modulated dramatically by the terminators. The study of optical absorption shows that the main peaks of the parallel polarization component of Si1-x Gex NWs passivated with the functional groups exhibit prominent changes both in height and position, and are red-shifted with respect to those of corresponding pure Si NWs, indicating the importance of both the terminators and Ge concentrations. Our results demonstrate that the electronic and optical properties of Si1-xGex NWs can be tuned by utilizing selected functional groups as well as particular Ge concentrations for customizing purposes.

Effects of electron–optical phonon interactions on the polaron energy in a wurtzite ZnO/Mg_xZn_(1-x)O quantum well

We investigated the properties of polarons in a wurtzite ZnO/MgxZn1-xO quantum well by adopting a modified Lee–Low–Pines variational method, giving the ground state energy, transition energy, and phonon contributions from various optical-phonon modes to the ground state energy as functions of the well width and Mg composition. In our calculations, we considered the effects of confined optical phonon modes, interface-optical phonon modes, and half-space phonon modes, as well as the anisotropy of the electron effective band mass, phonon frequency, and dielectric constant. Our numerical results indicate that the electron–optical phonon interactions importantly affect the polaronic energies in the ZnO/MgxZn1-xO quantum well. The electron–optical phonon interactions decrease the polaron energies. For quantum wells with narrower wells, the interface optical phonon and half-space phonon modes contribute more to the polaronic energies than the confined phonon modes. However, for wider quantum wells, the total contribution to the polaronic energy mainly comes from the confined modes. The contributions of the various phonon modes to the transition energy change differently with increasing well width. The contribution of the half-space phonons decreases slowly as the QW width increases, whereas the contributions of the confined and interface phonons reach a maximum at d ≈ 5.0 nm and then decrease slowly. However,the total contribution of phonon modes to the transition energy is negative and increases gradually with the QW width of d.As the composition x increases, the total contribution of phonons to the ground state energies increases slowly, but the total contributions of phonons to the transition energies decrease gradually. We analyze the physical reasons for these behaviors in detail.

Optical and electronic performances of CVD diamond film andits applications in radiation detectors

The outstanding properties of CVD diamond film such as electronic, optical, thermal and mechanical and the high radiation hardness have made it an ideal candidate material for radiation detectors in severe environments. Fabrication of ＇detector grade＇ CVD diamond films and development of CVD diamond detectors have been leading edge subjects. Micro-strip gas chamber （MSGC） fabricated on CVD diamond substrate would overcome the charge-up effect and the substrate instability, which has been a hotspot in the research of gas detectors.

Visible to deep ultraviolet range optical absorption of electron irradiated borosilicate glass

To study the room-temperature stable defects induced by electron irradiation, commercial borosilicate glasses were irradiated by 1.2 MeV electrons and then ultraviolet（UV） optical absorption（OA） spectra were measured. Two characteristic bands were revealed before irradiation, and they were attributed to silicon dangling bond（E＇-center） and Fe^3＋species,respectively. The existence of Fe3＋was confirmed by electron paramagnetic resonance（EPR） measurements. After irradiation, the absorption spectra revealed irradiation-induced changes, while the content of E＇-center did not change in the deep ultraviolet（DUV） region. The slightly reduced OA spectra at 4.9 eV was supposed to transform Fe3＋species to Fe^2＋species and this transformation leads to the appearance of 4.3 eV OA band. By calculating intensity variation, the transformation of Fe was estimated to be about 5% and the optical absorption cross section of Fe2＋species is calculated to be 2.2 times larger than that of Fe^3＋species. Peroxy linkage（POL, ≡Si–O–O–Si≡）, which results in a 3.7 eV OA band, is speculated not to be from Si–O bond break but from Si–O–B bond, Si–O–Al bond, or Si–O–Na bond break. The co-presence defect with POL is probably responsible for 2.9-eV OA band.

Electronic and optical properties of lithium niobate under high pressure: A first-principles study

We theoretically study the structural, electronic, and optical properties of lithium niobate under pressure using the plane-wave pseudopotential density functional theory by CASTEP code. It was found that there is a phase transition from the R3 c structure to the Pnma structure at a pressure of 18.7 GPa. The Pnma structure was dynamically stable according to the calculation of phonon dispersion. From the charge density distributions, there exist covalent interactions along the Nb–O bond. The hybridization between O 2p and Nb 4d orbital in the Pnma phase increases with increasing pressure, while it is not changed in the R3c phase. With increasing pressure, the average Nb–O bond length decreases and the Nb–O bond population increases, indicating the increased covalent character between Nb and O atoms under high pressure at Pnma phase, which leads to the increased hybridization between O 2p and Nb 4d orbitals. Furthermore, the optical dielectric function, refractive index, extinction coefficient, electron energy, loss and reflectivity are calculated.

Design of an ultrafast electron diffractometer with multiple operation modes

Directly resolving structural changes in material on the atomic scales of time and space is desired in studies of many disciplines.Ultrafast electron diffraction(UED),which combines the temporal resolution of femtosecond-pulse laser and the spatial sensitivity of electron diffraction,is an advancing methodology serving such a goal.Here we present the design of a UED apparatus with multiple operation modes for observation of collective atomic motions in solid material of various morphologies.This multi-mode UED employs a pulsed electron beam with propagation trajectory of parallel and convergent incidences,and diffraction configurations of transmission and reflection,as well utilities of preparation and characterization of cleaned surface and adsorbates.We recorded the process of electron-phonon coupling in single crystal molybdenum ditelluride following excitation of femtosecond laser pulses,and diffraction patterns of polycrystalline graphite thin film under different settings of electron optics,to demonstrate the temporal characteristics and tunable probe spot of the built UED apparatus,respectively.

Inverse Design of Electron Lens

The inverse design of electron lens is realized by two different methods in this paper. One is damped least square method and the other is the artificial neural network method. Their merits and defects are discussed according to our calculation results in the paper. In the condition of selecting the learning samples properly, the artificial neural network has obvious advantages in the inverse design of electron lens. It is an effective method to solve the inverse design problem in the electron optic system.

Passive magnetic shielded spin polarized electron source with optical electron polarimeter

A new GaAs（100） spin polarized electron source with an optical polarimeter, which is employed in the field of polarized electron and gas atom collision, is presented in detail. The apparatus is passive-magnetic-shielded by a box and a cylinder made of nickel-iron-molybdenum soft magnetic alloy without Helmholtz coil arrangement. And a uniformly distributed residual magnetic field of less than 5 × 10^-7T is obtained near the collision area. The spin polarized electron beam is transmitted and focused onto collision point from photocathode by a set of electron optics with more than 25% transmission 95 cm distance through an 1 mm diameter aperture. Construction and operation of the apparatus, such as vacuum and magnetic shielding system, photocathode, laser optics, electron optics and polarimeter are discussed. The polarization of the spin polarized electron beam is determined to be 30.8 ±3.5% measured with a He optical polarimeter.

Strain-tunable electronic and optical properties of h-BN/BC_(3)heterostructure with enhanced electron mobility

By using first-principles calculation,we study the properties of h-BN/BC_(3)heterostructure and the effects of external electric fields and strains on its electronic and optical properties.It is found that the semiconducting h-BN/BC_(3)has good dynamical stability and ultrahigh stiffness,enhanced electron mobility,and well-preserved electronic band structure as the BC_(3)monolayer.Meanwhile,its electronic band structure is slightly modified by an external electric field.In contrast,applying an external strain can mildly modulate the electronic band structure of h-BN/BC_(3)and the optical property exhibits an apparent redshift under a compressive strain relative to the pristine one.These findings show that the h-BN/BC_(3)hybrid can be designed as optoelectronic device with moderately strain-tunable electronic and optical properties.

First-Principles Calculation on Geometric,Electronic and Optical Properties of Fully Fluorinated Stanene:a Large-Gap Quantum Spin Hall Insulator

The searches for large-gap quantum spin Hall insulators are important for both practical and fundamental inter- ests. In this work, we present a theoretical observation of the two-dimensional fully fluorinated stanene （SnF） by means of density functional theory. Remarkably, a significant spin-orbit coupling is observed for the SnF monolayer in the valence band at the F point, with a considerable indirect band gap of 278 meV. The direct gap of the SnF monolayer is at the F point, which is slightly larger by as much as 381 meV. In addition, the elastic modulus of the SnF monolayer is about 20J/m^2, which is comparable with the in-plane stiffness of black phos- phorus monolayer along the x-direction （~28.94 J/m^2）. Finally, the optical properties of stanene, SnF monolayer and stanene/SnF bilayer are calculated, in which the stanene/SnF bilayer is supposed to be an attractive sunlight absorber.

High signal-to-noise ratio sensing with Shack–Hartmann wavefront sensor based on auto gain control of electron multiplying CCD

High signal-to-noise ratio can be achieved with the electron multiplying charge-coupled-device（EMCCD） applied in the Shack–Hartmann wavefront sensor（S–H WFS） in adaptive optics（AO）.However,when the brightness of the target changes in a large scale,the fixed electron multiplying（EM） gain will not be suited to the sensing limitation.Therefore an auto-gain-control method based on the brightness of light-spots array in S–H WFS is proposed in this paper.The control value is the average of the maximum signals of every light spot in an array,which has been demonstrated to be kept stable even under the influence of some noise and turbulence,and sensitive enough to the change of target brightness.A goal value is needed in the control process and it is predetermined based on the characters of EMCCD.Simulations and experiments have demonstrated that this auto-gain-control method is valid and robust,the sensing SNR reaches the maximum for the corresponding signal level,and especially is greatly improved for those dim targets from 6 to 4 magnitude in the visual band.

Experimental study on helium optical electron polarimetry

Optical electron polarimetry is suitable for calibration of a spin-polarized electron source, especially for measurement of polarization of spin-polarized electron beam. In this paper, a new optical electron polarimeter is described, which is based on the circularly polarized He radiation induced by the bombarding of He atoms with spin-polarized electrons. The theoretical basis of the optical electron polarimetry and the structure of the optical electron polarimeter are discussed. The measurement of polarization of spin-polarized electrons produced from a new GaAs （100） spin-polarized electron source is carried out. The result of polarization of 30.8% for our spin-polarized electron source is obtained using the He optical electron polarimeter.

Electronegativity explanation on the efficiency-enhancing mechanism of the hybrid inorganic–organic perovskite ABX_3 from first-principles study

Organic–inorganic hybrid perovskites play an important role in improving the efficiency of solid-state dye-sensitized solar cells. In this paper, we systematically explore the efficiency-enhancing mechanism of ABX_3（A = CH_3NH_3; B = Sn,Pb; X = Cl, Br, I） and provide the best absorber among ABX_3 when the organic framework A is CH_3NH_3 by first-principles calculations. The results reveal that the valence band maximum（VBM） of the ABX_3 is mainly composed of anion X p states and that conduction band minimum（CBM） of the ABX_3 is primarily composed of cation B p states. The bandgap of the ABX_3 decreases and the absorptive capacities of different wavelengths of light expand when reducing the size of the organic framework A, changing the B atom from Pb to Sn, and changing the X atom from Cl to Br to I. Finally, based on our calculations, it is discovered that CH_3NH_3 Sn I_3has the best optical properties and its light-adsorption range is the widest among all the ABX_3 compounds when A is CH_3NH_3. All these results indicate that the electronegativity difference between X and B plays a fundamental role in changing the energy gap and optical properties among ABX_3 compounds when A remains the same and that CH_3NH_3 Sn I_3 is a promising perovskite absorber in the high efficiency solar batteries among all the CH_3NH_3BX_3 compounds.

Electronic and Optical Properties of TiS2 Determined from Generalized Gradient Approximation Study

The electronic and optical properties of TiS2 are studied of density functional theory. A linearized and augmented by using an ab-initio calculation within the frame plane wave basis set with the generalized gradient approximation as proposed by Perdew et al. is used for the energy exchange-correlation determination. The results show a metallic character of TiS2, and the plots of total and partial densities of states of TiS2 show the metallic character of the bonds and a strong hybridization between the states d of Ti and p of S below the Fermi energy. The optical properties of the material such as real and imaginary parts of dielectric constant （ε（w） = ε1（w） ＋ iε2（w））, refractive index n（w）, optical reflectivity R（w）, for E / /x and E / /z are performed for the energy range of 0-.14 eV.

Electronic Structure and Optical Properties in Uranium Dioxide:the First Principle Calculations

We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe the strong correlation between 5 f electrons of a uranium atom, we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide. Then we give the structural and electronic properties of the ground state of uranium dioxide. Based on the accurate electronic structure, we calculate the complex dielectric function of UO2 and the related optieM properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.

One-Dimensional Vertical Electron Cyclotron Emission Imaging Diagnostic for HT-7 Tokamak

At the first stage of the electron cyclotron emission imaging （ECEI） diagnostic project on HT-7, a 16-channel vertical-resolved ECEI diagnostic has been developed and installed on HT-7 tokamak to measure electron cyclotron emission with a temporal resolution of 0.5 usec. The system works at a fixed frequency of 97.5 GHz. The sample volumes of the system are aligned vertically with a vertical channel spacing of 11 mm, and can be shifted across the plasma cross-section by varying the toroidal magnetic field. The high spatial resolution of the system is achieved by utilizing a low-cost linear mixer/receiver array and an optical imaging system. The focus location may be shifted horizontally when translating one of the optical imaging elements. The details of the system design and laboratory testing of the ECEI optics are presented together with the preliminary experimental results.

Tuning of the Electron Spin Relaxation Anisotropy via Optical Gating in GaAs/AlGaAs Quantum Wells

The carrier-density-dependent spin relaxation dynamics for modulation-doped GaAs/Al0.3 Gao,TAs quantum wells is studied using the time-resolved magneto-Kerr rotation measurements. The electron spin relaxation time and its in-plane anisotropy are studied as a function of the optically injected electron density, Moreover, the relative strength of the Rashba and the Dresselhaus spin-rbit coupling fields, and thus the observed spin relaxation time anisotropy, is further tuned by the additional excitation of a 532nm continuous wave laser, demonstrating an effective spin relaxation manipulation via an optical gating method.

Structural, Electronic and Optical Properties of Te-Doped GaAs Nanowires： the First Principles Study

The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga（Ef = 0.4111 eV） under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.

Intersubband optical absorption of electrons in double parabolic quantum wells of Al_xGa_(1-x)As/Al_yGa_(1-y)As

Some realizable structures of double parabolic quantum wells（DPQWs） consisting of Al_xGa_（1-x）As/Al_yGa_（1-y）As are constructed to discuss theoretically the optical absorption due to the intersubband transition of electrons for both symmetric and asymmetric cases with three energy levels of conduction bands. The electronic states in these structures are obtained using a finite element difference method. Based on a compact density matrix approach, the optical absorption induced by intersubband transition of electrons at room temperature is discussed. The results reveal that the peak positions and heights of intersubband optical absorption coefficients（IOACs） of DPQWs are sensitive to the barrier thickness, depending on Al component. Furthermore, external electric fields result in the decrease of peak, and play an important role in the blue shifts of absorption spectra due to electrons excited from ground state to the first and second excited states. It is found that the peaks of IOACs are smaller in asymmetric DPQWs than in symmetric ones. The results also indicate that the adjustable extent of incident photon energy for DPQW is larger than for a square one of a similar size. Our results are helpful in experiments and device fabrication.